REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bas_1_A DATA FIRST_RESID 20 DATA SEQUENCE DPKRLYCKNG GFFLRIHPDG RVDGVREKSD PHIKLQLQAE ERGVVSIKGV DATA SEQUENCE SANRYLAMKE DGRLLASKSV TDECFFFERL ESNNYNTYRS RKYTSWYVAL DATA SEQUENCE KRTGQYKLGS KTGPGQKAIL FLPMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.300 176.300 0.001 0.000 2.045 20 D CA 0.000 54.002 54.000 0.003 0.000 0.868 20 D CB 0.000 40.801 40.800 0.002 0.000 0.688 21 P HA 0.637 nan 4.420 nan 0.000 0.277 21 P C -0.791 176.504 177.300 -0.010 0.000 1.271 21 P CA -0.388 62.702 63.100 -0.018 0.000 0.795 21 P CB 0.550 32.228 31.700 -0.037 0.000 1.101 22 K N 0.170 120.565 120.400 -0.009 0.000 2.509 22 K HA 0.524 4.615 4.320 -0.382 0.000 0.266 22 K C -0.471 176.139 176.600 0.017 0.000 0.987 22 K CA -0.841 55.454 56.287 0.015 0.000 0.868 22 K CB 2.606 35.129 32.500 0.039 0.000 1.421 22 K HN 0.352 nan 8.250 nan 0.000 0.444 23 R N 0.865 121.407 120.500 0.069 0.000 2.637 23 R HA 0.483 4.593 4.340 -0.382 0.000 0.291 23 R C -0.571 175.904 176.300 0.292 0.000 0.963 23 R CA -0.750 55.433 56.100 0.139 0.000 0.901 23 R CB 1.234 31.594 30.300 0.100 0.000 1.160 23 R HN 0.337 nan 8.270 nan 0.000 0.457 24 L N 3.660 125.072 121.223 0.315 0.000 2.264 24 L HA 0.306 4.417 4.340 -0.382 0.000 0.287 24 L C -0.886 176.334 176.870 0.583 0.000 1.039 24 L CA -0.727 54.332 54.840 0.364 0.000 0.829 24 L CB 0.492 42.581 42.059 0.051 0.000 1.211 24 L HN 0.570 nan 8.230 nan 0.000 0.427 25 Y N 4.257 124.792 120.300 0.392 0.000 2.365 25 Y HA 0.195 4.508 4.550 -0.394 0.000 0.340 25 Y C 0.113 176.076 175.900 0.106 0.000 1.016 25 Y CA -0.393 57.759 58.100 0.087 0.000 1.196 25 Y CB 0.992 39.438 38.460 -0.024 0.000 1.167 25 Y HN 0.590 nan 8.280 nan 0.000 0.509 26 C N 8.054 127.114 119.300 -0.401 0.000 2.435 26 C HA 0.222 4.453 4.460 -0.382 0.000 0.375 26 C C 1.726 176.354 174.990 -0.602 0.000 1.281 26 C CA -0.600 58.041 59.018 -0.628 0.000 1.963 26 C CB -0.320 27.039 27.740 -0.635 0.000 2.490 26 C HN 1.150 nan 8.230 nan 0.000 0.557 27 K N 3.412 123.586 120.400 -0.377 0.000 2.280 27 K HA -0.128 3.962 4.320 -0.382 0.000 0.202 27 K C 0.865 177.320 176.600 -0.242 0.000 1.047 27 K CA 1.264 57.405 56.287 -0.243 0.000 0.942 27 K CB -0.132 32.111 32.500 -0.428 0.000 0.739 27 K HN 0.737 nan 8.250 nan 0.000 0.457 28 N N -0.022 118.518 118.700 -0.266 0.000 3.245 28 N HA 0.089 4.600 4.740 -0.382 0.000 0.296 28 N C -0.045 175.430 175.510 -0.058 0.000 1.254 28 N CA 0.729 53.684 53.050 -0.159 0.000 1.190 28 N CB 0.334 38.722 38.487 -0.165 0.000 1.460 28 N HN 0.389 nan 8.380 nan 0.000 0.538 29 G N 0.110 108.861 108.800 -0.081 0.000 2.428 29 G HA2 -0.118 3.613 3.960 -0.382 0.000 0.199 29 G HA3 -0.118 3.613 3.960 -0.382 0.000 0.199 29 G C 0.656 175.346 174.900 -0.350 0.000 1.005 29 G CA -0.088 44.993 45.100 -0.032 0.000 0.671 29 G HN 1.205 nan 8.290 nan 0.000 0.485 30 G N -0.480 108.019 108.800 -0.501 0.000 2.165 30 G HA2 -0.075 3.656 3.960 -0.382 0.000 0.226 30 G HA3 -0.075 3.656 3.960 -0.382 0.000 0.226 30 G C 0.159 174.419 174.900 -1.067 0.000 1.035 30 G CA 0.381 44.938 45.100 -0.904 0.000 0.744 30 G HN 1.149 nan 8.290 nan 0.000 0.501 31 F N -0.812 118.732 119.950 -0.677 0.000 2.380 31 F HA 0.781 5.074 4.527 -0.390 0.000 0.321 31 F C 0.655 176.121 175.800 -0.555 0.000 1.103 31 F CA -0.901 56.829 58.000 -0.449 0.000 1.067 31 F CB 0.752 39.636 39.000 -0.194 0.000 1.265 31 F HN -0.020 nan 8.300 nan 0.000 0.517 32 F N 2.095 122.151 119.950 0.177 0.000 2.427 32 F HA 0.382 4.666 4.527 -0.405 0.000 0.346 32 F C -0.097 175.810 175.800 0.177 0.000 1.120 32 F CA -0.907 57.198 58.000 0.175 0.000 1.033 32 F CB 1.143 40.226 39.000 0.139 0.000 1.126 32 F HN 0.132 nan 8.300 nan 0.000 0.462 33 L N 4.892 126.314 121.223 0.332 0.000 2.490 33 L HA 0.218 4.329 4.340 -0.382 0.000 0.274 33 L C 0.011 176.952 176.870 0.119 0.000 1.201 33 L CA 0.434 55.387 54.840 0.187 0.000 0.869 33 L CB 0.190 42.278 42.059 0.047 0.000 1.123 33 L HN 0.721 nan 8.230 nan 0.000 0.484 34 R N 5.650 126.185 120.500 0.059 0.000 2.513 34 R HA 0.561 4.672 4.340 -0.382 0.000 0.301 34 R C -1.490 174.749 176.300 -0.101 0.000 0.968 34 R CA -0.604 55.481 56.100 -0.025 0.000 0.872 34 R CB 0.952 31.218 30.300 -0.056 0.000 1.177 34 R HN 0.758 nan 8.270 nan 0.000 0.444 35 I N 5.165 125.673 120.570 -0.103 0.000 2.371 35 I HA 0.242 4.182 4.170 -0.382 0.000 0.282 35 I C -0.243 175.809 176.117 -0.108 0.000 1.031 35 I CA -0.860 60.394 61.300 -0.078 0.000 1.180 35 I CB 0.995 38.960 38.000 -0.058 0.000 1.336 35 I HN 0.679 nan 8.210 nan 0.000 0.467 36 H N 6.966 125.987 119.070 -0.081 0.000 2.836 36 H HA 0.067 4.396 4.556 -0.377 0.000 0.368 36 H C -1.528 173.707 175.328 -0.155 0.000 1.164 36 H CA -0.903 55.018 56.048 -0.210 0.000 1.425 36 H CB 0.132 29.792 29.762 -0.171 0.000 1.414 36 H HN 0.350 nan 8.280 nan 0.000 0.614 37 P HA -0.093 nan 4.420 nan 0.000 0.225 37 P C 0.566 177.863 177.300 -0.005 0.000 1.156 37 P CA 1.062 64.149 63.100 -0.022 0.000 0.787 37 P CB 0.258 31.946 31.700 -0.020 0.000 0.802 38 D N -1.501 118.894 120.400 -0.008 0.000 2.340 38 D HA 0.096 4.507 4.640 -0.382 0.000 0.220 38 D C 1.400 177.698 176.300 -0.002 0.000 1.039 38 D CA 0.551 54.543 54.000 -0.013 0.000 0.866 38 D CB -0.624 40.153 40.800 -0.038 0.000 0.913 38 D HN 0.219 nan 8.370 nan 0.000 0.523 39 G N 0.108 108.918 108.800 0.017 0.000 2.218 39 G HA2 -0.253 3.478 3.960 -0.382 0.000 0.216 39 G HA3 -0.253 3.478 3.960 -0.382 0.000 0.216 39 G C 0.335 175.255 174.900 0.034 0.000 0.994 39 G CA -0.309 44.803 45.100 0.020 0.000 0.637 39 G HN 0.410 nan 8.290 nan 0.000 0.505 40 R N -0.118 120.410 120.500 0.047 0.000 2.582 40 R HA 0.580 4.691 4.340 -0.382 0.000 0.271 40 R C -0.251 176.173 176.300 0.207 0.000 1.078 40 R CA -0.090 56.052 56.100 0.071 0.000 1.127 40 R CB 1.450 31.700 30.300 -0.084 0.000 1.038 40 R HN 0.093 nan 8.270 nan 0.000 0.500 41 V N 2.614 122.625 119.914 0.162 0.000 2.656 41 V HA 0.348 4.239 4.120 -0.382 0.000 0.307 41 V C -0.457 175.771 176.094 0.224 0.000 1.051 41 V CA -0.543 61.839 62.300 0.136 0.000 0.893 41 V CB 1.781 33.575 31.823 -0.049 0.000 0.999 41 V HN 1.015 nan 8.190 nan 0.000 0.426 42 D N 2.489 123.003 120.400 0.189 0.000 2.970 42 D HA 0.589 5.000 4.640 -0.382 0.000 0.344 42 D C -0.288 176.073 176.300 0.102 0.000 1.365 42 D CA -0.124 53.972 54.000 0.160 0.000 0.910 42 D CB 1.440 42.346 40.800 0.178 0.000 1.445 42 D HN 0.766 nan 8.370 nan 0.000 0.532 43 G N -1.377 107.447 108.800 0.039 0.000 2.569 43 G HA2 0.638 4.368 3.960 -0.382 0.000 0.300 43 G HA3 0.638 4.368 3.960 -0.382 0.000 0.300 43 G C -1.509 173.542 174.900 0.253 0.000 1.269 43 G CA -0.803 44.363 45.100 0.110 0.000 0.959 43 G HN 0.705 nan 8.290 nan 0.000 0.478 44 V N 0.350 120.524 119.914 0.434 0.000 2.969 44 V HA 0.470 4.361 4.120 -0.382 0.000 0.304 44 V C 0.570 176.908 176.094 0.407 0.000 1.192 44 V CA -0.748 61.809 62.300 0.429 0.000 0.962 44 V CB 2.121 34.099 31.823 0.259 0.000 1.045 44 V HN 0.844 nan 8.190 nan 0.000 0.428 45 R N 1.595 122.228 120.500 0.221 0.000 2.200 45 R HA 0.106 4.216 4.340 -0.382 0.000 0.208 45 R C 0.210 176.694 176.300 0.308 0.000 1.033 45 R CA 0.152 56.308 56.100 0.094 0.000 1.000 45 R CB 0.212 30.422 30.300 -0.150 0.000 0.906 45 R HN 0.663 nan 8.270 nan 0.000 0.462 46 E N 1.515 121.853 120.200 0.230 0.000 2.406 46 E HA -0.037 4.084 4.350 -0.382 0.000 0.258 46 E C 0.734 177.381 176.600 0.079 0.000 1.043 46 E CA 0.390 56.877 56.400 0.144 0.000 0.929 46 E CB 0.968 30.724 29.700 0.095 0.000 0.969 46 E HN 0.169 nan 8.360 nan 0.000 0.462 47 K N 2.792 123.194 120.400 0.003 0.000 2.486 47 K HA 0.019 4.109 4.320 -0.382 0.000 0.194 47 K C 1.860 178.319 176.600 -0.235 0.000 1.033 47 K CA 1.405 57.523 56.287 -0.281 0.000 1.004 47 K CB -0.532 31.869 32.500 -0.165 0.000 0.798 47 K HN 0.580 nan 8.250 nan 0.000 0.495 48 S N 0.733 116.365 115.700 -0.112 0.000 2.517 48 S HA 0.091 4.332 4.470 -0.382 0.000 0.214 48 S C 0.873 175.417 174.600 -0.093 0.000 0.991 48 S CA -0.103 58.040 58.200 -0.095 0.000 0.906 48 S CB -0.027 63.143 63.200 -0.050 0.000 0.789 48 S HN 0.594 nan 8.310 nan 0.000 0.513 49 D N 1.909 122.264 120.400 -0.075 0.000 2.506 49 D HA 0.016 4.427 4.640 -0.382 0.000 0.234 49 D C -1.674 174.546 176.300 -0.133 0.000 1.143 49 D CA -0.860 53.105 54.000 -0.057 0.000 0.871 49 D CB 1.356 42.158 40.800 0.003 0.000 1.190 49 D HN 0.086 nan 8.370 nan 0.000 0.459 50 P HA 0.001 nan 4.420 nan 0.000 0.230 50 P C 0.414 177.452 177.300 -0.436 0.000 1.168 50 P CA 0.818 63.719 63.100 -0.331 0.000 0.793 50 P CB 0.152 31.605 31.700 -0.410 0.000 0.851 51 H N -0.048 118.969 119.070 -0.088 0.000 2.556 51 H HA 0.118 4.441 4.556 -0.388 0.000 0.268 51 H C 1.712 176.971 175.328 -0.115 0.000 0.996 51 H CA 0.298 56.275 56.048 -0.118 0.000 1.157 51 H CB -0.610 29.044 29.762 -0.180 0.000 1.355 51 H HN 0.226 nan 8.280 nan 0.000 0.597 52 I N -2.088 118.445 120.570 -0.061 0.000 3.956 52 I HA 0.157 4.097 4.170 -0.382 0.000 0.333 52 I C 0.470 176.546 176.117 -0.069 0.000 1.302 52 I CA -0.244 61.035 61.300 -0.035 0.000 1.122 52 I CB 0.220 38.207 38.000 -0.021 0.000 1.013 52 I HN -0.130 nan 8.210 nan 0.000 0.405 53 K N 2.967 123.306 120.400 -0.102 0.000 2.285 53 K HA 0.538 4.629 4.320 -0.382 0.000 0.286 53 K C -0.946 175.606 176.600 -0.080 0.000 1.072 53 K CA -0.316 55.915 56.287 -0.093 0.000 0.913 53 K CB 0.683 33.118 32.500 -0.108 0.000 1.067 53 K HN 0.359 nan 8.250 nan 0.000 0.479 54 L N 3.163 124.345 121.223 -0.067 0.000 2.319 54 L HA 0.422 4.533 4.340 -0.382 0.000 0.267 54 L C -0.490 176.343 176.870 -0.062 0.000 1.011 54 L CA -1.125 53.668 54.840 -0.078 0.000 0.818 54 L CB 1.995 43.998 42.059 -0.095 0.000 1.316 54 L HN 0.604 nan 8.230 nan 0.000 0.432 55 Q N 1.705 121.466 119.800 -0.065 0.000 2.368 55 Q HA 0.476 4.586 4.340 -0.382 0.000 0.263 55 Q C -1.597 174.397 176.000 -0.009 0.000 1.009 55 Q CA -0.642 55.142 55.803 -0.031 0.000 0.818 55 Q CB 1.370 30.090 28.738 -0.030 0.000 1.239 55 Q HN 0.436 nan 8.270 nan 0.000 0.464 56 L N 3.689 124.917 121.223 0.009 0.000 2.270 56 L HA 0.403 4.513 4.340 -0.382 0.000 0.286 56 L C 0.230 177.147 176.870 0.079 0.000 1.059 56 L CA 0.424 55.285 54.840 0.035 0.000 0.839 56 L CB 1.050 43.129 42.059 0.032 0.000 1.221 56 L HN 0.660 nan 8.230 nan 0.000 0.431 57 Q N 2.545 122.410 119.800 0.107 0.000 2.235 57 Q HA 0.849 4.960 4.340 -0.382 0.000 0.256 57 Q C -0.084 175.998 176.000 0.136 0.000 0.951 57 Q CA -0.404 55.469 55.803 0.116 0.000 0.890 57 Q CB 1.503 30.318 28.738 0.127 0.000 1.279 57 Q HN 0.784 nan 8.270 nan 0.000 0.444 58 A N 0.707 123.594 122.820 0.112 0.000 2.366 58 A HA 0.601 4.692 4.320 -0.382 0.000 0.272 58 A C 0.899 178.539 177.584 0.093 0.000 1.135 58 A CA 0.538 52.639 52.037 0.107 0.000 0.804 58 A CB -0.005 19.044 19.000 0.082 0.000 1.064 58 A HN 1.272 nan 8.150 nan 0.000 0.499 59 E N 1.450 121.700 120.200 0.083 0.000 2.182 59 E HA 0.448 4.569 4.350 -0.382 0.000 0.195 59 E C 0.919 177.500 176.600 -0.032 0.000 0.933 59 E CA 1.288 57.700 56.400 0.021 0.000 0.940 59 E CB -0.629 29.056 29.700 -0.025 0.000 0.945 59 E HN 1.279 nan 8.360 nan 0.000 0.477 60 E N -1.102 119.074 120.200 -0.041 0.000 2.334 60 E HA 0.720 4.840 4.350 -0.382 0.000 0.256 60 E C 0.305 176.917 176.600 0.019 0.000 0.958 60 E CA -0.212 56.168 56.400 -0.034 0.000 0.821 60 E CB 0.197 29.855 29.700 -0.071 0.000 1.269 60 E HN 0.975 nan 8.360 nan 0.000 0.413 61 R N -0.599 119.920 120.500 0.031 0.000 2.489 61 R HA 0.519 4.630 4.340 -0.382 0.000 0.287 61 R C 1.545 177.902 176.300 0.096 0.000 1.053 61 R CA 0.937 57.071 56.100 0.056 0.000 1.036 61 R CB -0.775 29.552 30.300 0.044 0.000 0.966 61 R HN 2.437 nan 8.270 nan 0.000 0.432 62 G N 0.119 108.988 108.800 0.115 0.000 2.184 62 G HA2 -0.199 3.531 3.960 -0.382 0.000 0.264 62 G HA3 -0.199 3.531 3.960 -0.382 0.000 0.264 62 G C 0.115 175.149 174.900 0.224 0.000 0.975 62 G CA 0.443 45.643 45.100 0.167 0.000 0.642 62 G HN 1.379 nan 8.290 nan 0.000 0.536 63 V N 1.177 121.185 119.914 0.157 0.000 2.448 63 V HA 0.744 4.635 4.120 -0.382 0.000 0.295 63 V C 0.502 176.698 176.094 0.171 0.000 1.025 63 V CA -0.283 62.088 62.300 0.119 0.000 0.859 63 V CB 1.677 33.489 31.823 -0.017 0.000 0.988 63 V HN 1.125 nan 8.190 nan 0.000 0.431 64 V N 1.936 122.003 119.914 0.254 0.000 2.914 64 V HA 0.955 4.846 4.120 -0.382 0.000 0.314 64 V C -0.147 176.140 176.094 0.321 0.000 1.084 64 V CA -0.642 61.824 62.300 0.276 0.000 0.963 64 V CB 2.167 34.151 31.823 0.269 0.000 1.025 64 V HN 0.893 nan 8.190 nan 0.000 0.432 65 S N 2.821 118.674 115.700 0.254 0.000 2.549 65 S HA 0.814 5.055 4.470 -0.382 0.000 0.297 65 S C -0.582 174.113 174.600 0.158 0.000 1.115 65 S CA -0.749 57.555 58.200 0.173 0.000 1.059 65 S CB 1.364 64.590 63.200 0.044 0.000 1.046 65 S HN 0.798 nan 8.310 nan 0.000 0.506 66 I N 1.954 122.595 120.570 0.118 0.000 2.354 66 I HA 0.433 4.374 4.170 -0.382 0.000 0.286 66 I C -0.038 176.066 176.117 -0.023 0.000 1.007 66 I CA -0.501 60.786 61.300 -0.022 0.000 1.167 66 I CB 1.444 39.319 38.000 -0.208 0.000 1.320 66 I HN 0.624 nan 8.210 nan 0.000 0.458 67 K N 4.484 124.828 120.400 -0.093 0.000 2.221 67 K HA 0.583 4.674 4.320 -0.382 0.000 0.258 67 K C 0.032 176.506 176.600 -0.211 0.000 0.944 67 K CA -0.554 55.565 56.287 -0.280 0.000 0.823 67 K CB 1.820 34.070 32.500 -0.417 0.000 1.113 67 K HN 0.764 nan 8.250 nan 0.000 0.431 68 G N 2.479 111.155 108.800 -0.207 0.000 2.349 68 G HA2 0.156 3.887 3.960 -0.382 0.000 0.281 68 G HA3 0.156 3.887 3.960 -0.382 0.000 0.281 68 G C 0.927 175.751 174.900 -0.127 0.000 1.182 68 G CA -0.621 44.402 45.100 -0.128 0.000 0.899 68 G HN 0.501 nan 8.290 nan 0.000 0.455 69 V N 3.014 122.865 119.914 -0.105 0.000 2.233 69 V HA -0.232 3.658 4.120 -0.382 0.000 0.247 69 V C 2.975 179.025 176.094 -0.074 0.000 1.050 69 V CA 2.664 64.907 62.300 -0.095 0.000 1.010 69 V CB -0.677 31.095 31.823 -0.085 0.000 0.637 69 V HN 0.704 nan 8.190 nan 0.000 0.444 70 S N 0.547 116.208 115.700 -0.066 0.000 2.343 70 S HA -0.177 4.064 4.470 -0.382 0.000 0.219 70 S C 2.215 176.832 174.600 0.029 0.000 1.033 70 S CA 1.439 59.620 58.200 -0.031 0.000 1.014 70 S CB -0.731 62.432 63.200 -0.061 0.000 0.915 70 S HN 0.651 nan 8.310 nan 0.000 0.435 71 A N 1.451 124.318 122.820 0.079 0.000 1.978 71 A HA -0.113 3.978 4.320 -0.382 0.000 0.220 71 A C 1.177 178.746 177.584 -0.026 0.000 1.170 71 A CA 1.543 53.608 52.037 0.046 0.000 0.636 71 A CB -0.723 18.299 19.000 0.036 0.000 0.810 71 A HN 0.509 nan 8.150 nan 0.000 0.448 72 N N -1.847 116.804 118.700 -0.082 0.000 2.776 72 N HA -0.137 4.374 4.740 -0.382 0.000 0.249 72 N C -0.281 175.122 175.510 -0.178 0.000 1.111 72 N CA 1.129 54.100 53.050 -0.131 0.000 0.711 72 N CB -1.018 37.433 38.487 -0.061 0.000 1.065 72 N HN 0.730 nan 8.380 nan 0.000 0.556 73 R N -0.616 119.752 120.500 -0.220 0.000 2.854 73 R HA 0.468 4.579 4.340 -0.382 0.000 0.271 73 R C -0.949 175.146 176.300 -0.341 0.000 0.994 73 R CA -0.629 55.356 56.100 -0.192 0.000 0.945 73 R CB 1.058 31.323 30.300 -0.059 0.000 1.194 73 R HN 0.057 nan 8.270 nan 0.000 0.476 74 Y N 0.991 121.269 120.300 -0.037 0.000 2.341 74 Y HA 0.257 4.570 4.550 -0.395 0.000 0.337 74 Y C 0.100 175.973 175.900 -0.046 0.000 1.014 74 Y CA -0.853 57.214 58.100 -0.054 0.000 1.111 74 Y CB 1.189 39.598 38.460 -0.084 0.000 1.194 74 Y HN 0.321 nan 8.280 nan 0.000 0.462 75 L N 3.551 124.819 121.223 0.075 0.000 2.525 75 L HA 0.446 4.557 4.340 -0.382 0.000 0.278 75 L C -0.160 176.814 176.870 0.174 0.000 1.218 75 L CA 0.375 55.238 54.840 0.039 0.000 0.878 75 L CB -0.193 41.803 42.059 -0.104 0.000 1.127 75 L HN 0.738 nan 8.230 nan 0.000 0.492 76 A N 6.611 129.520 122.820 0.149 0.000 2.455 76 A HA 0.643 4.733 4.320 -0.382 0.000 0.300 76 A C -0.926 176.780 177.584 0.203 0.000 1.040 76 A CA -0.648 51.502 52.037 0.188 0.000 0.697 76 A CB 1.225 20.272 19.000 0.078 0.000 1.265 76 A HN 0.761 nan 8.150 nan 0.000 0.407 77 M N 2.654 122.432 119.600 0.297 0.000 2.336 77 M HA 0.440 4.691 4.480 -0.382 0.000 0.342 77 M C -0.516 175.929 176.300 0.242 0.000 1.128 77 M CA -0.650 54.811 55.300 0.269 0.000 1.016 77 M CB 1.125 33.984 32.600 0.432 0.000 1.665 77 M HN 0.658 nan 8.290 nan 0.000 0.445 78 K N 2.325 122.791 120.400 0.111 0.000 2.209 78 K HA 0.356 4.447 4.320 -0.382 0.000 0.238 78 K C 0.907 177.369 176.600 -0.230 0.000 1.028 78 K CA 0.182 56.491 56.287 0.037 0.000 0.935 78 K CB 0.138 32.654 32.500 0.027 0.000 1.162 78 K HN 0.771 nan 8.250 nan 0.000 0.485 79 E N 0.891 120.939 120.200 -0.254 0.000 2.418 79 E HA -0.131 3.990 4.350 -0.382 0.000 0.197 79 E C 0.756 177.335 176.600 -0.035 0.000 1.026 79 E CA 1.556 57.726 56.400 -0.384 0.000 0.862 79 E CB -0.666 28.991 29.700 -0.071 0.000 0.799 79 E HN 0.608 nan 8.360 nan 0.000 0.518 80 D N -2.700 117.689 120.400 -0.019 0.000 2.402 80 D HA 0.293 4.704 4.640 -0.382 0.000 0.216 80 D C 1.342 177.544 176.300 -0.162 0.000 1.128 80 D CA 0.602 54.592 54.000 -0.018 0.000 0.833 80 D CB 0.158 40.951 40.800 -0.011 0.000 0.971 80 D HN 0.646 nan 8.370 nan 0.000 0.503 81 G N 0.672 109.349 108.800 -0.204 0.000 2.213 81 G HA2 -0.303 3.428 3.960 -0.382 0.000 0.236 81 G HA3 -0.303 3.428 3.960 -0.382 0.000 0.236 81 G C 0.417 175.275 174.900 -0.070 0.000 0.991 81 G CA -0.209 44.672 45.100 -0.364 0.000 0.629 81 G HN 0.426 nan 8.290 nan 0.000 0.517 82 R N -0.062 120.441 120.500 0.005 0.000 2.734 82 R HA 0.587 4.698 4.340 -0.382 0.000 0.266 82 R C 0.436 176.675 176.300 -0.102 0.000 1.044 82 R CA 0.261 56.412 56.100 0.085 0.000 1.128 82 R CB 0.362 30.716 30.300 0.089 0.000 1.010 82 R HN 0.287 nan 8.270 nan 0.000 0.461 83 L N 4.767 125.681 121.223 -0.515 0.000 2.322 83 L HA 0.559 4.670 4.340 -0.382 0.000 0.281 83 L C -1.101 175.540 176.870 -0.382 0.000 1.014 83 L CA -0.895 53.610 54.840 -0.559 0.000 0.815 83 L CB 1.211 42.693 42.059 -0.962 0.000 1.247 83 L HN 0.502 nan 8.230 nan 0.000 0.421 84 L N 2.096 123.228 121.223 -0.152 0.000 2.720 84 L HA 0.977 5.088 4.340 -0.382 0.000 0.261 84 L C -1.111 175.745 176.870 -0.022 0.000 1.046 84 L CA -0.722 54.079 54.840 -0.064 0.000 0.886 84 L CB 1.868 43.918 42.059 -0.015 0.000 1.493 84 L HN 0.447 nan 8.230 nan 0.000 0.407 85 A N 0.593 123.413 122.820 -0.001 0.000 2.330 85 A HA 0.874 4.965 4.320 -0.382 0.000 0.313 85 A C -0.235 177.370 177.584 0.035 0.000 1.124 85 A CA 0.090 52.136 52.037 0.016 0.000 0.774 85 A CB 1.040 20.036 19.000 -0.006 0.000 1.198 85 A HN 1.155 nan 8.150 nan 0.000 0.465 86 S N 1.546 117.287 115.700 0.069 0.000 2.690 86 S HA 0.701 4.941 4.470 -0.382 0.000 0.291 86 S C 1.019 175.691 174.600 0.120 0.000 1.138 86 S CA 0.100 58.345 58.200 0.076 0.000 1.013 86 S CB 1.548 64.786 63.200 0.062 0.000 1.053 86 S HN 1.215 nan 8.310 nan 0.000 0.539 87 K N 0.490 120.947 120.400 0.096 0.000 2.243 87 K HA 0.276 4.367 4.320 -0.382 0.000 0.201 87 K C 1.238 177.945 176.600 0.178 0.000 1.051 87 K CA 1.094 57.450 56.287 0.114 0.000 0.970 87 K CB -0.944 31.595 32.500 0.064 0.000 0.755 87 K HN 0.974 nan 8.250 nan 0.000 0.465 88 S N -1.020 114.748 115.700 0.113 0.000 2.718 88 S HA 0.654 4.895 4.470 -0.382 0.000 0.300 88 S C -0.193 174.367 174.600 -0.066 0.000 1.117 88 S CA -0.594 57.634 58.200 0.047 0.000 1.002 88 S CB 1.839 65.044 63.200 0.007 0.000 1.092 88 S HN 0.114 nan 8.310 nan 0.000 0.542 89 V N 2.371 122.138 119.914 -0.245 0.000 2.333 89 V HA 0.585 4.476 4.120 -0.382 0.000 0.274 89 V C 0.596 176.564 176.094 -0.210 0.000 1.028 89 V CA -0.165 61.880 62.300 -0.426 0.000 0.851 89 V CB 0.260 31.709 31.823 -0.622 0.000 1.000 89 V HN 1.176 nan 8.190 nan 0.000 0.456 90 T N 0.036 114.470 114.554 -0.199 0.000 2.883 90 T HA 0.522 4.643 4.350 -0.382 0.000 0.284 90 T C 1.130 175.795 174.700 -0.057 0.000 1.041 90 T CA 0.162 62.217 62.100 -0.075 0.000 1.007 90 T CB 1.449 70.288 68.868 -0.048 0.000 1.220 90 T HN 0.476 nan 8.240 nan 0.000 0.552 91 D N -0.065 120.362 120.400 0.045 0.000 2.172 91 D HA -0.155 4.256 4.640 -0.382 0.000 0.196 91 D C 1.552 177.821 176.300 -0.052 0.000 0.999 91 D CA 1.793 55.844 54.000 0.086 0.000 0.856 91 D CB -0.999 39.790 40.800 -0.019 0.000 0.934 91 D HN 0.851 nan 8.370 nan 0.000 0.453 92 E N -1.223 118.918 120.200 -0.098 0.000 2.515 92 E HA 0.032 4.152 4.350 -0.382 0.000 0.201 92 E C 1.060 177.516 176.600 -0.240 0.000 1.071 92 E CA 0.106 56.443 56.400 -0.104 0.000 0.880 92 E CB -0.201 29.533 29.700 0.057 0.000 0.828 92 E HN 0.679 nan 8.360 nan 0.000 0.540 93 C N 0.444 119.481 119.300 -0.438 0.000 2.780 93 C HA 0.261 4.492 4.460 -0.382 0.000 0.287 93 C C 0.042 174.500 174.990 -0.887 0.000 1.288 93 C CA -0.611 58.071 59.018 -0.559 0.000 1.713 93 C CB -1.247 26.134 27.740 -0.598 0.000 1.955 93 C HN 0.110 nan 8.230 nan 0.000 0.613 94 F N 0.088 119.720 119.950 -0.530 0.000 2.492 94 F HA 0.694 4.993 4.527 -0.380 0.000 0.327 94 F C -0.201 175.043 175.800 -0.926 0.000 1.079 94 F CA -1.022 56.689 58.000 -0.480 0.000 0.967 94 F CB 0.851 39.636 39.000 -0.360 0.000 1.169 94 F HN -0.069 nan 8.300 nan 0.000 0.472 95 F N 1.216 121.180 119.950 0.024 0.000 2.578 95 F HA 0.497 4.822 4.527 -0.337 0.000 0.311 95 F C -0.841 174.953 175.800 -0.010 0.000 1.094 95 F CA -1.136 56.863 58.000 -0.002 0.000 0.923 95 F CB 1.361 40.468 39.000 0.178 0.000 1.230 95 F HN 0.132 nan 8.300 nan 0.000 0.450 96 F N 1.409 121.501 119.950 0.236 0.000 2.467 96 F HA 0.212 4.510 4.527 -0.382 0.000 0.362 96 F C 0.543 176.443 175.800 0.167 0.000 1.090 96 F CA -0.457 57.636 58.000 0.155 0.000 1.202 96 F CB 0.590 39.635 39.000 0.075 0.000 1.113 96 F HN 0.400 nan 8.300 nan 0.000 0.541 97 E N 4.918 125.304 120.200 0.309 0.000 2.109 97 E HA 0.330 4.451 4.350 -0.382 0.000 0.278 97 E C -0.723 175.913 176.600 0.060 0.000 0.954 97 E CA -0.752 55.714 56.400 0.109 0.000 0.779 97 E CB 0.801 30.627 29.700 0.210 0.000 1.093 97 E HN 0.655 nan 8.360 nan 0.000 0.401 98 R N 4.520 125.010 120.500 -0.017 0.000 2.670 98 R HA 0.343 4.454 4.340 -0.382 0.000 0.289 98 R C -1.421 174.886 176.300 0.011 0.000 0.965 98 R CA -0.904 55.213 56.100 0.029 0.000 0.899 98 R CB 1.086 31.426 30.300 0.067 0.000 1.173 98 R HN 0.490 nan 8.270 nan 0.000 0.456 99 L N 4.465 125.709 121.223 0.036 0.000 2.270 99 L HA 0.282 4.392 4.340 -0.382 0.000 0.286 99 L C -0.360 176.544 176.870 0.056 0.000 1.059 99 L CA 0.021 54.889 54.840 0.048 0.000 0.839 99 L CB 0.768 42.853 42.059 0.043 0.000 1.221 99 L HN 0.600 nan 8.230 nan 0.000 0.431 100 E N 1.860 122.106 120.200 0.076 0.000 2.391 100 E HA 0.056 4.177 4.350 -0.382 0.000 0.255 100 E C 1.187 177.828 176.600 0.069 0.000 1.187 100 E CA 0.603 57.048 56.400 0.075 0.000 0.941 100 E CB 0.758 30.512 29.700 0.089 0.000 1.010 100 E HN 0.708 nan 8.360 nan 0.000 0.458 101 S N 0.799 116.533 115.700 0.056 0.000 2.469 101 S HA -0.182 4.058 4.470 -0.382 0.000 0.238 101 S C 0.934 175.571 174.600 0.060 0.000 0.998 101 S CA 1.149 59.377 58.200 0.047 0.000 0.957 101 S CB -0.304 62.918 63.200 0.036 0.000 0.764 101 S HN 0.519 nan 8.310 nan 0.000 0.514 102 N N 1.055 119.813 118.700 0.097 0.000 2.314 102 N HA 0.107 4.618 4.740 -0.382 0.000 0.200 102 N C -0.035 175.566 175.510 0.153 0.000 1.135 102 N CA 0.125 53.258 53.050 0.139 0.000 0.835 102 N CB -0.811 37.785 38.487 0.182 0.000 0.989 102 N HN 0.232 nan 8.380 nan 0.000 0.478 103 N N -1.470 117.279 118.700 0.081 0.000 2.878 103 N HA -0.203 4.307 4.740 -0.382 0.000 0.247 103 N C -1.314 174.147 175.510 -0.081 0.000 1.021 103 N CA 0.731 53.774 53.050 -0.012 0.000 0.873 103 N CB -1.687 36.757 38.487 -0.071 0.000 1.128 103 N HN 0.472 nan 8.380 nan 0.000 0.571 104 Y N 0.563 120.891 120.300 0.047 0.000 2.432 104 Y HA 0.465 4.780 4.550 -0.392 0.000 0.322 104 Y C 1.170 177.114 175.900 0.074 0.000 1.246 104 Y CA -0.513 57.632 58.100 0.075 0.000 1.268 104 Y CB 0.838 39.337 38.460 0.064 0.000 1.276 104 Y HN -0.058 nan 8.280 nan 0.000 0.499 105 N N -0.607 118.262 118.700 0.282 0.000 2.472 105 N HA 0.578 5.089 4.740 -0.382 0.000 0.289 105 N C -1.080 174.489 175.510 0.098 0.000 1.156 105 N CA -0.602 52.521 53.050 0.121 0.000 0.940 105 N CB 1.359 39.900 38.487 0.090 0.000 1.200 105 N HN 0.611 nan 8.380 nan 0.000 0.511 106 T N -2.048 112.448 114.554 -0.098 0.000 2.906 106 T HA 0.518 4.639 4.350 -0.382 0.000 0.295 106 T C -1.477 173.052 174.700 -0.286 0.000 1.075 106 T CA -0.643 61.483 62.100 0.044 0.000 1.005 106 T CB 0.837 69.841 68.868 0.226 0.000 1.136 106 T HN 0.285 nan 8.240 nan 0.000 0.498 107 Y N 0.355 120.905 120.300 0.417 0.000 2.426 107 Y HA 0.561 5.063 4.550 -0.081 0.000 0.325 107 Y C 0.389 176.532 175.900 0.405 0.000 0.989 107 Y CA -0.947 57.338 58.100 0.309 0.000 1.284 107 Y CB 1.575 40.034 38.460 -0.001 0.000 1.104 107 Y HN 0.647 nan 8.280 nan 0.000 0.481 108 R N 1.801 122.562 120.500 0.436 0.000 2.393 108 R HA 0.499 4.610 4.340 -0.382 0.000 0.310 108 R C 0.001 176.506 176.300 0.342 0.000 0.968 108 R CA -0.519 55.705 56.100 0.206 0.000 0.867 108 R CB 1.195 31.450 30.300 -0.074 0.000 1.124 108 R HN 0.635 nan 8.270 nan 0.000 0.450 109 S N 2.475 118.348 115.700 0.287 0.000 2.546 109 S HA -0.020 4.221 4.470 -0.382 0.000 0.290 109 S C 1.196 175.686 174.600 -0.183 0.000 1.290 109 S CA 0.019 58.222 58.200 0.005 0.000 1.069 109 S CB 0.807 64.121 63.200 0.189 0.000 0.846 109 S HN 0.794 nan 8.310 nan 0.000 0.495 110 R N 3.304 123.501 120.500 -0.504 0.000 2.119 110 R HA -0.011 4.100 4.340 -0.382 0.000 0.222 110 R C 2.474 178.557 176.300 -0.361 0.000 1.088 110 R CA 1.530 57.280 56.100 -0.583 0.000 0.984 110 R CB -0.471 29.383 30.300 -0.743 0.000 0.884 110 R HN 0.727 nan 8.270 nan 0.000 0.447 111 K N -0.002 120.107 120.400 -0.484 0.000 2.021 111 K HA -0.050 4.040 4.320 -0.382 0.000 0.205 111 K C 0.317 176.433 176.600 -0.807 0.000 1.047 111 K CA 1.120 56.978 56.287 -0.715 0.000 0.943 111 K CB -0.470 31.395 32.500 -1.057 0.000 0.725 111 K HN 0.233 nan 8.250 nan 0.000 0.439 112 Y N 1.954 122.140 120.300 -0.190 0.000 2.700 112 Y HA 0.237 4.555 4.550 -0.387 0.000 0.333 112 Y C 1.646 177.380 175.900 -0.277 0.000 1.036 112 Y CA -0.396 57.483 58.100 -0.368 0.000 1.287 112 Y CB 0.408 38.597 38.460 -0.451 0.000 1.132 112 Y HN 0.276 nan 8.280 nan 0.000 0.510 113 T N -3.537 110.928 114.554 -0.148 0.000 3.113 113 T HA -0.087 4.034 4.350 -0.382 0.000 0.263 113 T C 1.301 175.958 174.700 -0.070 0.000 1.143 113 T CA 1.138 63.216 62.100 -0.037 0.000 1.090 113 T CB -0.066 68.816 68.868 0.023 0.000 0.922 113 T HN 0.428 nan 8.240 nan 0.000 0.521 114 S N -0.333 115.271 115.700 -0.160 0.000 2.556 114 S HA 0.236 4.477 4.470 -0.382 0.000 0.216 114 S C -0.253 174.487 174.600 0.233 0.000 0.970 114 S CA -0.677 57.520 58.200 -0.004 0.000 0.912 114 S CB -0.038 63.188 63.200 0.043 0.000 0.790 114 S HN 0.520 nan 8.310 nan 0.000 0.504 115 W N 1.150 122.474 121.300 0.040 0.000 2.448 115 W HA 0.605 5.031 4.660 -0.390 0.000 0.339 115 W C -0.490 176.038 176.519 0.015 0.000 1.124 115 W CA -1.833 55.574 57.345 0.102 0.000 1.262 115 W CB -0.059 29.496 29.460 0.159 0.000 1.251 115 W HN 0.023 nan 8.180 nan 0.000 0.597 116 Y N -0.294 120.263 120.300 0.427 0.000 2.536 116 Y HA 0.418 4.732 4.550 -0.393 0.000 0.347 116 Y C 0.200 176.278 175.900 0.297 0.000 1.000 116 Y CA -1.305 57.011 58.100 0.360 0.000 1.051 116 Y CB 1.181 39.810 38.460 0.282 0.000 1.259 116 Y HN -0.083 nan 8.280 nan 0.000 0.468 117 V N 2.624 122.796 119.914 0.430 0.000 2.655 117 V HA 0.565 4.455 4.120 -0.382 0.000 0.300 117 V C 0.105 176.450 176.094 0.418 0.000 1.044 117 V CA 0.245 62.689 62.300 0.241 0.000 1.095 117 V CB 0.244 32.028 31.823 -0.066 0.000 0.952 117 V HN 0.835 nan 8.190 nan 0.000 0.485 118 A N 5.504 128.531 122.820 0.345 0.000 2.605 118 A HA 0.837 4.928 4.320 -0.382 0.000 0.294 118 A C -1.476 176.250 177.584 0.236 0.000 1.062 118 A CA -0.605 51.626 52.037 0.324 0.000 0.682 118 A CB 1.335 20.451 19.000 0.194 0.000 1.278 118 A HN 0.654 nan 8.150 nan 0.000 0.410 119 L N 1.663 122.953 121.223 0.112 0.000 2.381 119 L HA 0.498 4.608 4.340 -0.382 0.000 0.268 119 L C 0.133 176.958 176.870 -0.076 0.000 0.997 119 L CA -0.926 53.929 54.840 0.026 0.000 0.818 119 L CB 2.222 44.281 42.059 0.000 0.000 1.310 119 L HN 0.752 nan 8.230 nan 0.000 0.416 120 K N 0.691 121.019 120.400 -0.120 0.000 2.155 120 K HA 0.393 4.484 4.320 -0.382 0.000 0.237 120 K C 0.829 177.329 176.600 -0.166 0.000 1.040 120 K CA -0.473 55.735 56.287 -0.131 0.000 0.912 120 K CB 0.491 32.907 32.500 -0.140 0.000 1.137 120 K HN 0.673 nan 8.250 nan 0.000 0.498 121 R N 0.450 120.895 120.500 -0.092 0.000 2.320 121 R HA -0.025 4.086 4.340 -0.382 0.000 0.211 121 R C 1.621 177.922 176.300 0.002 0.000 0.931 121 R CA 1.245 57.352 56.100 0.011 0.000 1.071 121 R CB -1.355 28.964 30.300 0.031 0.000 1.025 121 R HN 0.792 nan 8.270 nan 0.000 0.495 122 T N -5.726 108.727 114.554 -0.169 0.000 3.040 122 T HA 0.367 4.488 4.350 -0.382 0.000 0.250 122 T C 1.722 176.159 174.700 -0.438 0.000 1.058 122 T CA 0.938 62.940 62.100 -0.162 0.000 0.988 122 T CB 0.635 69.426 68.868 -0.129 0.000 0.993 122 T HN 1.190 nan 8.240 nan 0.000 0.519 123 G N -0.099 108.120 108.800 -0.968 0.000 2.213 123 G HA2 -0.011 3.720 3.960 -0.382 0.000 0.226 123 G HA3 -0.011 3.720 3.960 -0.382 0.000 0.226 123 G C 0.214 174.802 174.900 -0.520 0.000 0.992 123 G CA 0.340 44.658 45.100 -1.303 0.000 0.632 123 G HN 1.098 nan 8.290 nan 0.000 0.511 124 Q N -0.236 119.364 119.800 -0.334 0.000 2.306 124 Q HA 0.704 4.815 4.340 -0.382 0.000 0.241 124 Q C 0.228 176.148 176.000 -0.134 0.000 0.948 124 Q CA -0.221 55.464 55.803 -0.196 0.000 0.886 124 Q CB 0.270 28.876 28.738 -0.221 0.000 1.227 124 Q HN 1.692 nan 8.270 nan 0.000 0.457 125 Y N -0.535 119.712 120.300 -0.088 0.000 2.379 125 Y HA 0.497 4.823 4.550 -0.373 0.000 0.337 125 Y C 0.240 176.107 175.900 -0.056 0.000 1.238 125 Y CA -0.872 57.197 58.100 -0.053 0.000 1.405 125 Y CB 1.026 39.475 38.460 -0.017 0.000 1.310 125 Y HN 0.685 nan 8.280 nan 0.000 0.569 126 K N 5.226 125.737 120.400 0.185 0.000 2.213 126 K HA 0.374 4.464 4.320 -0.382 0.000 0.270 126 K C -0.775 175.925 176.600 0.166 0.000 1.002 126 K CA -0.606 55.713 56.287 0.053 0.000 0.868 126 K CB 0.579 33.098 32.500 0.032 0.000 1.093 126 K HN 0.957 nan 8.250 nan 0.000 0.454 127 L N 3.462 124.707 121.223 0.037 0.000 2.605 127 L HA -0.119 3.992 4.340 -0.382 0.000 0.296 127 L C 1.668 178.496 176.870 -0.069 0.000 1.255 127 L CA 0.559 55.421 54.840 0.037 0.000 0.879 127 L CB 0.400 42.395 42.059 -0.106 0.000 1.124 127 L HN 1.075 nan 8.230 nan 0.000 0.507 128 G N 0.470 109.166 108.800 -0.173 0.000 2.471 128 G HA2 -0.198 3.533 3.960 -0.382 0.000 0.219 128 G HA3 -0.198 3.533 3.960 -0.382 0.000 0.219 128 G C 1.463 175.835 174.900 -0.881 0.000 1.125 128 G CA 0.698 45.637 45.100 -0.267 0.000 0.775 128 G HN 0.753 nan 8.290 nan 0.000 0.548 129 S N 0.135 115.147 115.700 -1.147 0.000 2.489 129 S HA 0.103 4.344 4.470 -0.382 0.000 0.228 129 S C 1.709 176.103 174.600 -0.344 0.000 0.995 129 S CA 0.442 57.978 58.200 -1.107 0.000 0.934 129 S CB 0.053 62.793 63.200 -0.768 0.000 0.771 129 S HN 0.357 nan 8.310 nan 0.000 0.522 130 K N 2.318 122.581 120.400 -0.227 0.000 2.437 130 K HA 0.117 4.208 4.320 -0.382 0.000 0.198 130 K C 0.526 177.121 176.600 -0.008 0.000 1.024 130 K CA 0.315 56.553 56.287 -0.082 0.000 1.148 130 K CB 0.258 32.710 32.500 -0.079 0.000 0.860 130 K HN 0.639 nan 8.250 nan 0.000 0.515 131 T N -1.812 112.764 114.554 0.037 0.000 2.897 131 T HA 0.701 4.822 4.350 -0.382 0.000 0.278 131 T C 0.449 175.278 174.700 0.214 0.000 0.981 131 T CA -0.709 61.474 62.100 0.139 0.000 0.973 131 T CB 2.040 71.065 68.868 0.262 0.000 1.092 131 T HN 0.150 nan 8.240 nan 0.000 0.543 132 G N 0.145 109.040 108.800 0.158 0.000 2.377 132 G HA2 0.517 4.248 3.960 -0.382 0.000 0.297 132 G HA3 0.517 4.248 3.960 -0.382 0.000 0.297 132 G C -3.483 171.374 174.900 -0.072 0.000 1.547 132 G CA -1.152 44.042 45.100 0.157 0.000 0.833 132 G HN 0.673 nan 8.290 nan 0.000 0.583 133 P HA 0.351 nan 4.420 nan 0.000 0.264 133 P C 1.144 178.398 177.300 -0.077 0.000 1.183 133 P CA 1.823 64.853 63.100 -0.117 0.000 0.763 133 P CB 1.018 32.724 31.700 0.011 0.000 0.807 134 G N 1.275 110.015 108.800 -0.100 0.000 2.238 134 G HA2 -0.195 3.535 3.960 -0.382 0.000 0.217 134 G HA3 -0.195 3.535 3.960 -0.382 0.000 0.217 134 G C 0.048 174.894 174.900 -0.090 0.000 0.996 134 G CA -0.416 44.641 45.100 -0.071 0.000 0.632 134 G HN 0.574 nan 8.290 nan 0.000 0.503 135 Q N 0.243 119.973 119.800 -0.117 0.000 2.259 135 Q HA 0.580 4.690 4.340 -0.382 0.000 0.246 135 Q C 1.394 177.303 176.000 -0.152 0.000 0.920 135 Q CA 0.271 56.005 55.803 -0.114 0.000 0.895 135 Q CB 1.159 29.837 28.738 -0.100 0.000 1.220 135 Q HN 0.410 nan 8.270 nan 0.000 0.439 136 K N 0.911 121.222 120.400 -0.147 0.000 2.432 136 K HA 0.084 4.174 4.320 -0.382 0.000 0.196 136 K C 1.589 178.056 176.600 -0.220 0.000 1.038 136 K CA 1.245 57.416 56.287 -0.195 0.000 0.986 136 K CB -0.344 32.056 32.500 -0.167 0.000 0.782 136 K HN 0.696 nan 8.250 nan 0.000 0.485 137 A N 1.156 123.875 122.820 -0.169 0.000 2.119 137 A HA 0.160 4.251 4.320 -0.382 0.000 0.217 137 A C 2.088 179.571 177.584 -0.169 0.000 1.153 137 A CA 1.230 53.171 52.037 -0.161 0.000 0.692 137 A CB -0.533 18.418 19.000 -0.082 0.000 0.799 137 A HN 0.811 nan 8.150 nan 0.000 0.458 138 I N -3.516 116.963 120.570 -0.153 0.000 3.883 138 I HA 0.337 4.278 4.170 -0.382 0.000 0.326 138 I C -0.212 175.886 176.117 -0.031 0.000 1.283 138 I CA -0.203 61.081 61.300 -0.027 0.000 1.161 138 I CB 0.036 37.934 38.000 -0.170 0.000 1.012 138 I HN -0.054 nan 8.210 nan 0.000 0.421 139 L N 1.919 122.985 121.223 -0.262 0.000 2.276 139 L HA 0.485 4.596 4.340 -0.382 0.000 0.286 139 L C -0.923 175.777 176.870 -0.283 0.000 1.061 139 L CA -0.166 54.560 54.840 -0.189 0.000 0.807 139 L CB 0.811 42.640 42.059 -0.384 0.000 1.177 139 L HN 0.027 nan 8.230 nan 0.000 0.429 140 F N 3.252 123.371 119.950 0.283 0.000 2.603 140 F HA 0.554 4.920 4.527 -0.269 0.000 0.317 140 F C -0.472 175.606 175.800 0.464 0.000 1.066 140 F CA -0.814 57.406 58.000 0.367 0.000 0.941 140 F CB 2.045 41.265 39.000 0.367 0.000 1.291 140 F HN 0.145 nan 8.300 nan 0.000 0.472 141 L N 4.776 126.356 121.223 0.595 0.000 2.388 141 L HA 0.602 4.713 4.340 -0.382 0.000 0.267 141 L C -2.721 174.340 176.870 0.318 0.000 0.995 141 L CA -2.331 52.712 54.840 0.338 0.000 0.864 141 L CB 1.032 43.200 42.059 0.181 0.000 1.216 141 L HN 0.147 nan 8.230 nan 0.000 0.430 142 P HA 0.222 nan 4.420 nan 0.000 0.267 142 P C -0.888 176.505 177.300 0.156 0.000 1.209 142 P CA 0.457 63.689 63.100 0.220 0.000 0.763 142 P CB 0.470 32.285 31.700 0.191 0.000 0.816 143 M N 1.270 120.969 119.600 0.164 0.000 2.602 143 M HA 0.333 4.584 4.480 -0.382 0.000 0.312 143 M C 0.752 177.096 176.300 0.072 0.000 1.181 143 M CA -0.737 54.630 55.300 0.113 0.000 0.910 143 M CB 2.237 34.927 32.600 0.150 0.000 1.723 143 M HN 0.157 nan 8.290 nan 0.000 0.459 144 S N 0.000 115.723 115.700 0.038 0.000 2.498 144 S HA 0.000 4.241 4.470 -0.382 0.000 0.327 144 S CA 0.000 58.209 58.200 0.014 0.000 1.107 144 S CB 0.000 63.204 63.200 0.006 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517